CAS 1218790-43-2|1-(p-Toluenesulfonyl)pyrrole-2-boronic acid pinacol ester|1-(4-methylbenzenesulfonyl)-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole|1-(对甲苯磺酰基)吡咯-2-硼酸频哪醇酯|2-(4,4,5...

General Information

Structure

Molecular Formula

C₁₇H₂₂BNO₄S

Molecular Mass

347.23688

Exact Mass

347.13625959

Charge

InChI

InChI=1S/C17H22BNO4S/c1-13-8-10-14(11-9-13)24(20,21)19-12-6-7-15(19)18-22-16(2,3)17(4,5)23-18/h6-12H,1-5H3

InChIKey

SBOBTZKFRFZIPG-UHFFFAOYSA-N

Canonic Smiles

Cc1ccc(cc1)S(=O)(=O)n1cccc1B1OC(C(O1)(C)C)(C)C

Isomeric Smiles

B1(OC(C(O1)(C)C)(C)C)c1cccn1S(=O)(=O)c1ccc(cc1)C

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

4.5551

LogD (pH = 7.4)

4.5551

Log P

4.5551

Molar Refractivity

87.7867

Polarizability

37.195293

Polar Surface Area

57.53

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

1-(p-Toluenesulfonyl)pyrrole-2-boronic acid pinacol ester1-(对甲苯磺酰基)吡咯-2-硼酸频哪醇酯2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(p-toluenesulfonyl)-1H-pyrrole2-(4,4,5,5-四甲基-1,3,2-二氧杂戊硼烷-2-基)-1-(对甲苯磺酰基)-1H-吡咯

IUPAC name

1-(4-methylbenzenesulfonyl)-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole

IUPAC Traditional name

1-(4-methylbenzenesulfonyl)-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole

Names and Identifiers

Registration numbers

CAS Number

1218790-43-2

MDL Number

MFCD11045475

PubChem CID

46739740